Submit a ChemSpider ID (CSID) and the fields you are interested in, and retrieve the record details for your query.
Usage
cs_compinfo(csid, fields, verbose = getOption("verbose"), apikey = NULL)Arguments
- csid
numeric; can be obtained using
get_csid- fields
character; see details.
- verbose
logical; should a verbose output be printed on the console?
- apikey
character; your API key. If NULL (default),
cs_check_key()will look for it in .Renviron or .Rprofile.
Details
Valid values for fields are "SMILES",
"Formula", "InChI", "InChIKey", "StdInChI",
"StdInChIKey", "AverageMass", "MolecularWeight",
"MonoisotopicMass", "NominalMass", "CommonName",
"ReferenceCount", "DataSourceCount", "PubMedCount",
"RSCCount", "Mol2D", "Mol3D". You can specify any
number of fields.
Note
An API key is needed. Register at https://developer.rsc.org/ for an API key. Please respect the Terms & Conditions. The Terms & Conditions can be found at https://developer.rsc.org/terms.
Examples
if (FALSE) {
cs_compinfo(171, c("SMILES", "CommonName"))
cs_compinfo(171:182, "SMILES")
}